3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

C35H34N4O6 — CID 159563184

About 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 159563184) has the molecular formula C35H34N4O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• PubChem CID: 159563184
• Molecular Formula: C35H34N4O6
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.25
• IUPAC Name: 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)nn3)c2cc1OC
• InChI: InChI=1S/C35H34N4O6/c1-22-4-6-24(7-5-22)27-20-39(19-23-11-14-44-15-12-23)21-28(35(27)41)30(40)16-25-8-9-34(38-37-25)45-31-10-13-36-29-18-33(43-3)32(42-2)17-26(29)31/h4-10,13,17-18,20-21,23H,11-12,14-16,19H2,1-3H3
• InChIKey: OOTOZDJNSRHAIQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 114.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The IUPAC name of 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (CID 159563184) is 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.

What is the SMILES notation for 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The canonical SMILES for 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is COc1cc2nccc(Oc3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)nn3)c2cc1OC.

What is the InChIKey of 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The InChIKey is OOTOZDJNSRHAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O6/c1-22-4-6-24(7-5-22)27-20-39(19-23-11-14-44-15-12-23)21-28(35(27)41)30(40)16-25-8-9-34(38-37-25)45-31-10-13-36-29-18-33(43-3)32(42-2)17-26(29)31/h4-10,13,17-18,20-21,23H,11-12,14-16,19H2,1-3H3.

What are the key properties of 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 606.68 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-(6,7-dimethoxyquinolin-4-yl)oxypyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 159563184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).